Ligand profile

LPB

Ligand co-crystallized with a similar protein (Protein Data Bank).

Bound to: KP13_00855 — 3-mercaptopyruvate sulfurtransferase

Via homolog PDB 1dp2 UniProt P00586 Formula C₈H₁₄O₂S₂
Mol. weight 206.33 Da
Permeability High
PAINS Clean

Identifiers

Database identifiers and provenance.

Ligand ID
LPB
PDB
1dp2
UniProt (similar protein)
P00586
Target protein
KP13_00855

Structure

2D representation rendered from SMILES.

Physicochemical properties

Computed with RDKit from SMILES.

Molecular weight 206.33 Da
LogP (Crippen) 2.79
H-bond donors 1
H-bond acceptors 3
TPSA 37.30 Ų
Rotatable bonds 5
Aromatic rings 0 / 1
Heavy atoms 12
Fraction sp³ C 0.88
Formula C₈H₁₄O₂S₂

Drug-likeness

Descriptor-based ADME screening flags from SMILES. These are not experimental toxicity results.

Permeability proxy High

Estimated from TPSA and LogP only: TPSA ≤ 90 Ų and −1 ≤ LogP ≤ 5 are treated as a favorable small-molecule permeability screen.

  • TPSA ≤ 90 Ų 37.3
  • −1 ≤ LogP ≤ 5 2.79
Lipinski's Rule of Five Pass 0 violations
  • MW ≤ 500 Da 206.3
  • LogP ≤ 5 2.79
  • H-bond donors ≤ 5 1
  • H-bond acceptors ≤ 10 3
Veber's rules Pass
  • Rotatable bonds ≤ 10 5
  • TPSA ≤ 140 Ų 37.3
PAINS Clean

No PAINS structural alerts detected.

Chemical representations

Canonical representations for cheminformatics workflows.

SMILES 
C1CSS[C@H]1CCCCC(=O)O
InChI 
InChI=1S/C8H14O2S2/c9-8(10)4-2-1-3-7-5-6-11-12-7/h7H,1-6H2,(H,9,10)/t7-/m0/s1
InChIKey 
AGBQKNBQESQNJD-ZETCQYMHSA-N

Provenance

Annotation context from LigQ_2, the internal Target step that collects PDB, ChEMBL, and ZINC ligand evidence.

Method
LigQ nearest_k
Source
PDB
Binding sites
PF00581

External resources

Open this ligand in third-party databases and cheminformatics tools.

Other ligands for this protein

Quick navigation to other ligands bound to KP13_00855.

PDB 4

Ligands co-crystallized with this protein (structural evidence).

Ligand PDB entry

ChEMBL 8

Compounds with measured inhibitory activity on this target (higher pchembl = more potent).

Compound Potency (pchembl)

ZINC 50

Virtual screening candidates selected by structural similarity to known actives (Tanimoto ≥ 0.5).

Compound Similarity (Tanimoto)